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ENAMINE-ZINC03331735

 MMsINC code: MMs01377155
Type: Neutral
Formula: C21H20ClN3O3
SMILES:   Clc1cc(NC(=O)COC(=O)c2ccc(-n3nc(cc3C)C)cc2)c(cc1)C
InChI:   InChI=1/C21H20ClN3O3/c1-13-4-7-17(22)11-19(13)23-20(26)12-28-21(27)16-5-8-18(9-6-16)25-15(3)10-14(2)24-25/h4-11H,12H2,1-3H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.862 g/mol  logS: -5.43849  SlogP: 4.24646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142003  Sterimol/B1: 2.92337  Sterimol/B2: 3.24272  Sterimol/B3: 3.56518
  Sterimol/B4: 7.76623  Sterimol/L: 21.4113 
 
 Surface and Volume Properties
  Accessible surface: 690.825  Positive charged surface: 371.86  Negative charged surface: 318.965  Volume: 369
  Hydrophobic surface: 599.446  Hydrophilic surface: 91.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.